12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C26H24N6 — CID 58266718

IUPAC12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIInChI=1S/C26H24N6/c1-2-8-32(9-3-1)16-18-4-6-19(7-5-18)20-10-23-22-11-24(21-12-27-17-28-13-21)29-15-25(22)31-26(23)30-14-20/h4-7,10-15,17H,1-3,8-9,16H2,(H,30,31)
InChIKeyCJPWVSWHUPXWHU-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.22
Rot. Bonds4

About 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58266718) has the molecular formula C26H24N6 and a molecular weight of 420.52 g/mol. Its IUPAC name is 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58266718
Molecular FormulaC26H24N6
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1
InChIInChI=1S/C26H24N6/c1-2-8-32(9-3-1)16-18-4-6-19(7-5-18)20-10-23-22-11-24(21-12-27-17-28-13-21)29-15-25(22)31-26(23)30-14-20/h4-7,10-15,17H,1-3,8-9,16H2,(H,30,31)
InChIKeyCJPWVSWHUPXWHU-UHFFFAOYSA-N
XLogP5.22
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58266718) is 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.
What is the InChIKey of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is CJPWVSWHUPXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6/c1-2-8-32(9-3-1)16-18-4-6-19(7-5-18)20-10-23-22-11-24(21-12-27-17-28-13-21)29-15-25(22)31-26(23)30-14-20/h4-7,10-15,17H,1-3,8-9,16H2,(H,30,31).
What are the key properties of 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 420.52 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(piperidin-1-ylmethyl)phenyl]-4-pyrimidin-5-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58266718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).